ethyl 4-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate

• ChemBase编号: 516953
• 分子式: C29H34N2O5S
• 平均质量: 522.65566
• 单一同位素质量: 522.2188432
• SMILES: c1(c2cc3c(c(c2)OC2CCOC2)OCCN(C3)C2CCN(C(=O)OCC)CC2)csc2c1cccc2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCOc2c(C1)cc(cc2OC1COCC1)c1csc2c1cccc2
• InChI: InChI=1S/C29H34N2O5S/c1-2-34-29(32)30-10-7-22(8-11-30)31-12-14-35-28-21(17-31)15-20(16-26(28)36-23-9-13-33-18-23)25-19-37-27-6-4-3-5-24(25)27/h3-6,15-16,19,22-23H,2,7-14,17-18H2,1H3
• InChIKey: SHLNAEADAZMPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[7-(1-benzothiophen-3-yl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[7-(1-benzothien-3-yl)-9-(tetrahydro-3-furanyloxy)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.205273
• LogD (pH = 7.4): 3.790351
• Log P: 4.0820513
• 摩尔折射率: 143.739 cm^3
• 极化性: 58.34443 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.29
• LOG S: -6.35
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 4